#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1waq s ARG 18 N 0.00 3.50 -0.43 0.00 1.81 -1.26 -1.43 118.95 121.15 1waq s ARG 18 Ca 0.00 -0.25 -0.41 0.00 -1.72 0.00 0.00 55.73 53.35 1waq s ARG 18 Cb 0.00 -2.63 -0.16 0.00 -0.45 0.00 0.00 34.95 31.71 1waq s ARG 18 CO 0.00 0.11 2.08 0.00 -0.68 0.00 0.00 175.30 176.81 1waq s SER 20 N 6.01 0.66 -0.28 0.00 1.04 -0.42 -4.96 113.70 115.76 1waq s SER 20 Ca 1.13 -1.40 -0.13 0.00 0.48 0.00 0.00 55.95 56.03 1waq s SER 20 Cb -1.24 0.74 -0.04 0.00 0.10 0.00 0.00 66.02 65.58 1waq s SER 20 CO 0.61 -1.46 0.29 -0.60 0.98 0.00 0.00 173.24 173.06 1waq s ARG 21 N -2.71 3.93 0.38 4.02 3.52 -1.26 -2.20 118.95 124.63 1waq s ARG 21 Ca 0.25 -0.18 0.08 0.00 -0.13 0.00 0.00 55.73 55.75 1waq s ARG 21 Cb -0.02 -3.67 -0.05 0.00 -1.56 0.00 0.00 34.95 29.65 1waq s ARG 21 CO 0.18 -0.26 0.17 0.15 -0.81 0.00 0.00 175.30 174.72 1waq s LYS 22 N 1.92 2.27 0.63 5.12 -0.14 0.02 -4.97 119.74 124.60 1waq s LYS 22 Ca 0.11 -1.73 -0.16 0.00 -1.36 0.00 0.00 55.97 52.83 1waq s LYS 22 Cb -0.16 -2.06 -0.01 0.00 -1.68 0.00 0.00 37.83 33.92 1waq s LYS 22 CO 0.11 -0.03 1.10 0.00 -0.76 0.00 0.00 175.35 175.77 1waq s ALA 23 N -2.53 2.54 -0.19 5.17 0.00 -1.26 -1.13 121.76 124.36 1waq s ALA 23 Ca 0.40 0.56 -0.04 0.00 0.00 0.00 0.00 51.96 52.88 1waq s ALA 23 Cb 0.01 -3.31 0.09 0.00 0.00 0.00 0.00 23.12 19.91 1waq s ALA 23 CO 0.23 -1.13 0.22 -1.17 0.00 0.00 0.00 175.76 173.90 1waq s LEU 24 N -4.67 -0.12 -0.50 0.00 2.96 -1.26 -4.36 118.68 110.73 1waq s LEU 24 Ca 0.67 -0.12 -0.21 0.00 -0.22 0.00 0.00 54.13 54.25 1waq s LEU 24 Cb -0.20 0.39 0.05 0.00 0.50 0.00 0.00 46.19 46.93 1waq s LEU 24 CO 0.39 -0.31 0.72 -2.28 -1.32 0.00 0.00 176.35 173.54 1waq s HIS 25 N 2.33 2.98 -0.25 5.38 5.65 -1.26 -0.06 115.29 130.06 1waq s HIS 25 Ca 0.06 -0.28 -0.17 0.00 0.25 0.00 0.00 55.06 54.92 1waq s HIS 25 Cb -0.15 -3.64 -0.03 0.00 -1.18 0.00 0.00 32.58 27.57 1waq s HIS 25 CO -0.11 -1.08 0.49 0.08 -0.65 0.00 0.00 174.74 173.46 1waq s VAL 26 N 3.04 5.10 -0.47 0.89 1.01 0.16 -4.96 120.40 125.16 1waq s VAL 26 Ca 0.21 0.84 -0.12 0.00 0.00 0.00 0.00 61.98 62.90 1waq s VAL 26 Cb -0.16 -3.81 0.10 0.00 0.00 0.00 0.00 36.38 32.51 1waq s VAL 26 CO 0.16 0.12 0.37 0.21 0.00 0.00 0.00 175.10 175.95 1waq s ASN 27 N 1.48 5.90 0.00 3.32 3.84 -1.26 -1.64 114.94 126.58 1waq s ASN 27 Ca 0.21 -1.64 0.11 0.00 0.21 0.00 0.00 52.86 51.74 1waq s ASN 27 Cb -0.16 -2.09 0.47 0.00 -0.55 0.00 0.00 41.25 38.92 1waq s ASN 27 CO 0.09 -0.68 1.32 0.49 -2.79 0.00 0.00 177.10 175.53 1waq n PHE 28 N 5.06 0.00 1.26 0.43 3.72 -0.05 -2.68 117.46 125.19 1waq n PHE 28 Ca -0.11 0.00 0.14 0.00 -0.05 0.00 0.00 57.45 57.43 1waq n PHE 28 Cb 0.42 -0.45 0.69 0.00 -0.94 0.00 0.00 39.48 39.20 1waq n PHE 28 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 176.76 178.34 1waq n LYS 29 N -1.45 0.31 0.07 -1.08 5.02 -1.25 -2.09 118.16 117.68 1waq n LYS 29 Ca 0.03 0.02 -0.22 0.00 -2.02 0.00 0.00 58.31 56.12 1waq n LYS 29 Cb 0.11 -1.50 -0.15 0.00 -0.02 0.00 0.00 35.03 33.48 1waq n LYS 29 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 1waq h ASP 30 N 0.00 0.56 -1.35 4.39 3.32 -1.89 -3.40 116.42 118.06 1waq h ASP 30 Ca 0.00 -0.92 0.39 0.00 0.02 0.00 0.00 57.03 56.53 1waq h ASP 30 Cb 0.32 -0.18 -0.05 0.00 0.22 0.00 0.00 39.33 39.64 1waq h ASP 30 CO 0.00 1.60 1.28 0.24 -1.72 0.00 0.00 179.24 180.64 1waq h MET 31 N -0.15 0.00 -0.59 3.56 2.86 -1.58 -3.44 114.93 115.59 1waq h MET 31 Ca -0.25 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.39 1waq h MET 31 Cb 1.88 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.54 1waq h MET 31 CO 0.16 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.54 1waq n GLY 32 N -1.79 0.86 0.60 8.32 0.00 -1.26 -4.98 105.19 106.95 1waq n GLY 32 Ca 0.30 -0.63 0.08 0.00 0.00 0.00 0.00 46.02 45.78 1waq n GLY 32 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 1waq n TRP 33 N -2.54 0.59 -0.05 1.61 8.01 -1.26 -4.84 117.44 118.96 1waq n TRP 33 Ca 0.00 -0.85 -0.02 0.00 -1.31 0.00 0.00 57.50 55.32 1waq n TRP 33 Cb 0.42 -0.23 0.23 0.00 -2.01 0.00 0.00 31.31 29.73 1waq n TRP 33 CO 0.00 0.00 0.00 -0.44 -1.01 0.00 0.00 177.69 176.24 1waq h ASP 34 N 1.25 0.60 0.62 -0.99 3.45 -1.91 0.35 116.42 119.78 1waq h ASP 34 Ca 0.00 -0.13 0.00 0.00 0.43 0.00 0.00 57.03 57.33 1waq h ASP 34 Cb 1.20 -0.16 0.00 0.00 -0.56 0.00 0.00 39.33 39.81 1waq h ASP 34 CO 0.13 0.68 0.00 0.47 -1.57 0.00 0.00 179.24 178.95 1waq n ASP 35 N -4.24 0.57 -0.03 6.45 8.00 -1.26 -4.18 116.55 121.86 1waq n ASP 35 Ca 0.02 0.65 -0.04 0.00 0.71 0.00 0.00 54.79 56.13 1waq n ASP 35 Cb 0.28 -0.77 -0.02 0.00 -0.02 0.00 0.00 41.12 40.59 1waq n ASP 35 CO 0.00 0.00 0.00 0.79 -0.39 0.00 0.00 177.20 177.60 1waq n TRP 36 N -2.14 0.00 -2.73 1.24 8.01 0.10 -4.85 117.44 117.08 1waq n TRP 36 Ca 0.02 0.00 -0.42 0.00 -1.31 0.00 0.00 57.50 55.79 1waq n TRP 36 Cb 0.20 -0.19 -0.03 0.00 -2.01 0.00 0.00 31.31 29.28 1waq n TRP 36 CO 0.00 0.00 0.00 -1.50 -1.01 0.00 0.00 177.69 175.18 1waq s ILE 37 N -2.10 4.85 -0.21 -0.99 2.07 0.07 -0.62 121.20 124.26 1waq s ILE 37 Ca -0.07 2.01 -0.16 0.00 -1.41 0.00 0.00 60.65 61.02 1waq s ILE 37 Cb 0.02 -4.30 -0.11 0.00 0.13 0.00 0.00 42.46 38.20 1waq s ILE 37 CO 0.11 0.10 -0.14 -0.38 -1.91 0.00 0.00 174.94 172.73 1waq n ILE 38 N 4.15 1.50 -3.54 2.00 5.41 0.13 -4.92 119.36 124.10 1waq n ILE 38 Ca 0.07 -0.04 -0.16 0.00 1.00 0.00 0.00 62.75 63.61 1waq n ILE 38 Cb 0.50 -2.13 -0.06 0.00 -0.71 0.00 0.00 39.64 37.24 1waq n ILE 38 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1waq s ALA 39 N -2.59 -1.80 0.47 -1.39 0.00 -0.87 -4.57 121.76 111.00 1waq s ALA 39 Ca -0.28 1.40 -0.14 0.00 0.00 0.00 0.00 51.96 52.93 1waq s ALA 39 Cb 0.07 -0.19 -0.07 0.00 0.00 0.00 0.00 23.12 22.93 1waq s ALA 39 CO 0.45 -0.36 0.90 -1.25 0.00 0.00 0.00 175.76 175.51 1waq s PRO 40 N -1.10 3.90 0.01 0.00 0.04 -1.26 0.11 135.00 136.70 1waq s PRO 40 Ca -0.09 0.78 0.23 0.00 0.04 0.00 0.00 61.00 61.96 1waq s PRO 40 Cb -0.00 -2.23 0.14 0.00 0.04 0.00 0.00 34.50 32.44 1waq s PRO 40 CO 0.08 -0.17 1.14 1.28 0.04 0.00 0.00 177.00 179.37 1waq n LEU 41 N -1.43 0.69 -3.76 -3.56 4.32 -1.26 -4.88 117.00 107.12 1waq n LEU 41 Ca 0.05 -0.17 -0.13 0.00 -0.02 0.00 0.00 56.01 55.74 1waq n LEU 41 Cb 0.54 -0.13 -0.09 0.00 -1.62 0.00 0.00 43.42 42.13 1waq n LEU 41 CO 0.46 0.15 0.03 -1.83 -1.22 0.00 0.00 177.39 174.98 1waq s GLU 42 N -3.05 0.66 0.07 3.23 -1.05 -1.26 -0.87 118.70 116.43 1waq s GLU 42 Ca 0.08 -0.15 -0.17 0.00 -0.15 0.00 0.00 54.97 54.58 1waq s GLU 42 Cb 0.16 0.29 0.03 0.00 -0.44 0.00 0.00 34.13 34.18 1waq s GLU 42 CO 0.78 -0.18 0.40 1.52 0.95 0.00 0.00 175.26 178.74 1waq s TYR 43 N -1.23 -0.23 -0.50 4.83 1.13 -0.65 -5.00 117.35 115.70 1waq s TYR 43 Ca -0.13 0.08 -0.23 0.00 -1.41 0.00 0.00 57.07 55.39 1waq s TYR 43 Cb -0.05 0.23 0.04 0.00 -1.10 0.00 0.00 41.96 41.07 1waq s TYR 43 CO 0.04 -0.62 0.81 -2.00 -2.51 0.00 0.00 175.55 171.28 1waq s GLU 44 N -3.00 3.32 0.01 -3.49 2.56 -1.26 -0.67 118.70 116.17 1waq s GLU 44 Ca -0.02 -0.31 0.17 0.00 0.00 0.00 0.00 54.97 54.81 1waq s GLU 44 Cb 0.00 -4.01 -0.18 0.00 2.00 0.00 0.00 34.13 31.94 1waq s GLU 44 CO -0.06 -1.28 0.68 0.00 -0.56 0.00 0.00 175.26 174.04 1waq n ALA 45 N 6.90 1.87 -1.26 6.30 0.00 0.91 -4.84 120.51 130.40 1waq n ALA 45 Ca 0.00 -0.68 0.16 0.00 0.00 0.00 0.00 53.44 52.92 1waq n ALA 45 Cb 0.47 -0.83 -0.07 0.00 0.00 0.00 0.00 19.45 19.02 1waq n ALA 45 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1waq n PHE 46 N -2.85 -3.35 -3.73 0.00 3.72 -1.14 -0.92 117.46 109.19 1waq n PHE 46 Ca -0.13 1.82 -0.10 0.00 -0.05 0.00 0.00 57.45 58.98 1waq n PHE 46 Cb 0.89 -3.05 -0.05 0.00 -0.94 0.00 0.00 39.48 36.33 1waq n PHE 46 CO 0.00 0.00 0.00 -3.38 -0.05 0.00 0.00 176.76 173.33 1waq s HIS 47 N -3.74 -0.05 -0.14 1.38 -3.43 -0.28 -4.45 115.29 104.58 1waq s HIS 47 Ca 0.00 -0.30 -0.05 0.00 -0.80 0.00 0.00 55.06 53.91 1waq s HIS 47 Cb 0.00 0.19 -0.04 0.00 -1.43 0.00 0.00 32.58 31.30 1waq s HIS 47 CO 0.00 -0.71 0.04 0.00 -2.00 0.00 0.00 174.74 172.07 1waq s GLU 49 N -0.27 0.60 0.00 0.00 2.12 -0.94 -4.81 118.70 115.40 1waq s GLU 49 Ca 0.08 0.63 0.00 0.00 0.36 0.00 0.00 54.97 56.04 1waq s GLU 49 Cb -0.12 0.29 0.00 0.00 0.26 0.00 0.00 34.13 34.56 1waq s GLU 49 CO 0.02 -0.08 0.00 0.41 -0.54 0.00 0.00 175.26 175.06 1waq n GLY 50 N 2.67 2.76 3.76 -1.50 0.00 -1.26 -1.30 105.19 110.32 1waq n GLY 50 Ca -0.14 -1.94 -0.38 0.00 0.00 0.00 0.00 46.02 43.57 1waq n GLY 50 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1waq s LEU 51 N 0.00 3.93 -0.47 0.99 1.43 -0.51 -3.92 118.68 120.12 1waq s LEU 51 Ca 0.00 2.53 0.04 0.00 -1.03 0.00 0.00 54.13 55.67 1waq s LEU 51 Cb 0.00 -4.26 0.12 0.00 0.03 0.00 0.00 46.19 42.08 1waq s LEU 51 CO 0.00 -1.25 0.21 0.00 0.23 0.00 0.00 176.35 175.55 1waq s GLU 53 N 0.06 1.28 0.21 0.00 -1.05 -1.26 -4.48 118.70 113.46 1waq s GLU 53 Ca 0.16 -0.95 -0.32 0.00 -0.15 0.00 0.00 54.97 53.71 1waq s GLU 53 Cb -0.24 0.47 -0.14 0.00 -0.44 0.00 0.00 34.13 33.78 1waq s GLU 53 CO -0.02 -0.52 1.32 1.19 0.95 0.00 0.00 175.26 178.18 1waq n PHE 54 N -0.29 1.84 -3.35 4.83 0.99 -1.26 -3.48 117.46 116.74 1waq n PHE 54 Ca -0.10 0.52 -0.38 0.00 -0.00 0.00 0.00 57.45 57.49 1waq n PHE 54 Cb 0.63 -2.39 -0.06 0.00 -1.00 0.00 0.00 39.48 36.65 1waq n PHE 54 CO 0.00 0.00 0.00 -1.25 -0.00 0.00 0.00 176.76 175.51 1waq s PRO 55 N -0.39 4.10 -0.72 -1.08 0.04 -1.26 -5.10 135.00 130.59 1waq s PRO 55 Ca 0.70 0.62 -0.26 0.00 0.04 0.00 0.00 61.00 62.10 1waq s PRO 55 Cb -0.72 -3.21 0.04 0.00 0.04 0.00 0.00 34.50 30.64 1waq s PRO 55 CO 0.50 0.65 1.20 -0.51 0.04 0.00 0.00 177.00 178.88 1waq s LEU 56 N -1.16 3.45 0.63 -3.56 1.43 -1.23 -5.00 118.68 113.24 1waq s LEU 56 Ca 0.28 -0.57 -0.19 0.00 -1.03 0.00 0.00 54.13 52.62 1waq s LEU 56 Cb -0.18 -2.53 -0.02 0.00 0.03 0.00 0.00 46.19 43.48 1waq s LEU 56 CO 0.17 -1.74 1.27 0.54 0.23 0.00 0.00 176.35 176.82 1waq n ARG 57 N 8.98 1.19 0.16 1.70 1.74 -1.26 -4.88 116.66 124.28 1waq n ARG 57 Ca 0.01 0.46 0.16 0.00 -0.77 0.00 0.00 57.85 57.71 1waq n ARG 57 Cb 0.48 -2.51 0.74 0.00 -1.02 0.00 0.00 32.46 30.16 1waq n ARG 57 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 1waq h SER 58 N 0.67 0.00 0.98 0.55 0.87 -2.02 -1.03 113.55 113.55 1waq h SER 58 Ca -0.51 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.05 1waq h SER 58 Cb 1.34 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.30 1waq h SER 58 CO 0.53 0.00 0.00 1.12 -0.53 0.00 0.00 176.83 177.95 1waq h HIS 59 N 0.00 0.00 0.00 2.24 2.07 -1.96 -1.69 115.15 115.81 1waq h HIS 59 Ca 0.11 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.63 1waq h HIS 59 Cb 0.49 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.47 1waq h HIS 59 CO 0.00 0.00 0.00 1.28 -3.07 0.00 0.00 177.93 176.14 1waq n LEU 60 N -2.42 0.00 -3.90 6.12 4.32 -0.39 -4.77 117.00 115.96 1waq n LEU 60 Ca 0.03 0.38 -0.24 0.00 -0.02 0.00 0.00 56.01 56.16 1waq n LEU 60 Cb 0.29 -0.38 0.01 0.00 -1.62 0.00 0.00 43.42 41.72 1waq n LEU 60 CO 0.24 -0.07 -0.08 -0.62 -1.22 0.00 0.00 177.39 175.63 1waq n GLU 61 N -1.38 -0.63 -1.97 3.23 1.02 -0.64 -3.35 120.64 116.92 1waq n GLU 61 Ca 0.09 -0.23 -0.39 0.00 -0.02 0.00 0.00 57.16 56.60 1waq n GLU 61 Cb 0.23 -0.73 0.00 0.00 -0.02 0.00 0.00 31.44 30.93 1waq n GLU 61 CO 0.00 0.00 0.00 -1.25 1.18 0.00 0.00 177.13 177.06 1waq s PRO 62 N -6.20 3.83 0.84 3.49 0.04 -1.26 -4.90 135.00 130.83 1waq s PRO 62 Ca 0.24 2.22 -0.11 0.00 0.04 0.00 0.00 61.00 63.39 1waq s PRO 62 Cb -0.14 -2.68 0.09 0.00 0.04 0.00 0.00 34.50 31.82 1waq s PRO 62 CO 0.48 -0.63 1.09 0.95 0.04 0.00 0.00 177.00 178.93 1waq s THR 63 N -1.26 2.94 0.24 1.26 -4.23 -1.26 -4.88 115.64 108.45 1waq s THR 63 Ca 0.59 0.31 -0.05 0.00 -1.18 0.00 0.00 61.69 61.36 1waq s THR 63 Cb -0.39 -2.90 0.20 0.00 1.34 0.00 0.00 72.50 70.75 1waq s THR 63 CO 0.50 -0.40 1.75 0.78 -0.54 0.00 0.00 174.62 176.72 1waq h ASN 64 N -1.30 0.37 -0.57 3.99 2.35 -2.00 -2.13 115.58 116.29 1waq h ASN 64 Ca -0.48 0.09 0.04 0.00 -0.55 0.00 0.00 56.30 55.40 1waq h ASN 64 Cb 1.27 0.04 -0.04 0.00 0.05 0.00 0.00 38.32 39.64 1waq h ASN 64 CO 0.56 0.18 0.33 -0.74 -1.65 0.00 0.00 177.43 176.10 1waq h HIS 65 N 0.52 0.61 -0.61 1.19 2.76 -1.98 -2.08 115.15 115.55 1waq h HIS 65 Ca 0.39 0.02 -0.06 0.00 -2.20 0.00 0.00 60.37 58.52 1waq h HIS 65 Cb 0.52 -0.19 -0.03 0.00 1.55 0.00 0.00 27.41 29.26 1waq h HIS 65 CO -0.14 0.32 0.15 0.00 -1.30 0.00 0.00 177.93 176.96 1waq h ALA 66 N 1.27 1.10 -0.23 5.26 0.00 -1.70 -0.06 119.26 124.90 1waq h ALA 66 Ca 0.24 -0.22 -0.00 0.00 0.00 0.00 0.00 54.91 54.92 1waq h ALA 66 Cb 0.08 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 1waq h ALA 66 CO -0.13 0.60 0.13 0.28 0.00 0.00 0.00 179.25 180.13 1waq h VAL 67 N 0.92 1.12 -0.31 0.00 2.07 -1.09 -0.08 116.25 118.88 1waq h VAL 67 Ca 0.20 -0.31 -0.02 0.00 0.82 0.00 0.00 66.70 67.39 1waq h VAL 67 Cb 0.33 0.90 -0.01 0.00 -1.52 0.00 0.00 31.29 30.98 1waq h VAL 67 CO 0.00 0.11 0.13 0.40 0.02 0.00 0.00 177.57 178.24 1waq h ILE 68 N 0.27 1.17 -0.78 4.57 2.04 -1.19 -0.31 117.51 123.27 1waq h ILE 68 Ca 0.08 -0.52 -0.01 0.00 1.00 0.00 0.00 64.86 65.42 1waq h ILE 68 Cb 0.07 0.94 -0.04 0.00 -0.74 0.00 0.00 36.82 37.05 1waq h ILE 68 CO -0.01 0.18 0.46 -0.61 0.00 0.00 0.00 178.15 178.17 1waq h GLN 69 N 0.36 1.07 -0.62 2.37 4.15 -0.97 -1.31 115.11 120.15 1waq h GLN 69 Ca 0.10 -0.10 -0.05 0.00 0.77 0.00 0.00 58.65 59.37 1waq h GLN 69 Cb 0.16 -0.22 -0.03 0.00 0.21 0.00 0.00 27.48 27.60 1waq h GLN 69 CO -0.01 0.76 0.20 1.15 -1.93 0.00 0.00 178.83 179.00 1waq h THR 70 N 1.08 1.23 -0.15 2.39 2.02 -0.57 -1.05 112.91 117.86 1waq h THR 70 Ca 0.28 -0.80 -0.03 0.00 0.77 0.00 0.00 66.41 66.63 1waq h THR 70 Cb -0.02 0.54 -0.00 0.00 -1.74 0.00 0.00 68.15 66.92 1waq h THR 70 CO -0.05 0.31 -0.03 0.25 0.37 0.00 0.00 175.52 176.37 1waq h LEU 71 N 0.92 0.28 -0.66 2.58 5.85 -0.70 -1.55 115.31 122.03 1waq h LEU 71 Ca 0.21 -0.36 -0.00 0.00 0.84 0.00 0.00 57.88 58.57 1waq h LEU 71 Cb 0.26 -0.08 -0.03 0.00 0.37 0.00 0.00 40.66 41.18 1waq h LEU 71 CO -0.01 0.57 0.39 0.24 -0.34 0.00 0.00 178.44 179.30 1waq h MET 72 N -0.01 0.89 -0.54 1.25 2.86 -1.06 0.44 114.93 118.77 1waq h MET 72 Ca 0.04 -0.08 0.01 0.00 -2.06 0.00 0.00 59.70 57.61 1waq h MET 72 Cb 0.44 -0.19 -0.03 0.00 0.06 0.00 0.00 31.60 31.89 1waq h MET 72 CO 0.01 0.64 0.36 -0.97 1.06 0.00 0.00 176.91 178.01 1waq h ASN 73 N 0.89 0.59 -0.09 1.22 -1.24 -1.13 -0.87 115.58 114.95 1waq h ASN 73 Ca 0.24 -0.01 -0.22 0.00 0.71 0.00 0.00 56.30 57.01 1waq h ASN 73 Cb -0.02 -0.14 0.01 0.00 0.73 0.00 0.00 38.32 38.89 1waq h ASN 73 CO -0.04 0.42 -0.77 -1.28 -1.29 0.00 0.00 177.43 174.46 1waq h SER 74 N 0.69 0.89 -0.43 1.15 0.87 -0.12 -2.07 113.55 114.53 1waq h SER 74 Ca 0.20 -0.58 -0.15 0.00 -1.23 0.00 0.00 61.79 60.03 1waq h SER 74 Cb -0.02 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 61.67 1waq h SER 74 CO -0.05 1.38 -0.31 0.24 -0.53 0.00 0.00 176.83 177.56 1waq h MET 75 N 0.51 0.97 -1.43 2.24 2.86 -0.74 -3.42 114.93 115.91 1waq h MET 75 Ca -0.05 -0.46 -0.25 0.00 -2.06 0.00 0.00 59.70 56.88 1waq h MET 75 Cb 1.40 -0.01 -0.24 0.00 0.06 0.00 0.00 31.60 32.81 1waq h MET 75 CO 0.16 1.13 -0.60 0.34 1.06 0.00 0.00 176.91 179.00 1waq s ASP 76 N -6.79 -0.41 0.53 1.22 -1.08 -0.35 -5.02 116.67 104.77 1waq s ASP 76 Ca -0.11 -1.67 0.36 0.00 -0.52 0.00 0.00 52.55 50.61 1waq s ASP 76 Cb 0.12 1.24 1.91 0.00 -1.46 0.00 0.00 42.92 44.73 1waq s ASP 76 CO 0.88 -0.15 2.09 1.55 0.52 0.00 0.00 175.17 180.06 1waq h PRO 77 N 6.09 0.00 -0.30 4.34 0.13 -1.58 -0.76 132.00 139.93 1waq h PRO 77 Ca 0.09 0.00 -0.17 0.00 -0.87 0.00 0.00 66.00 65.05 1waq h PRO 77 Cb 1.08 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.21 1waq h PRO 77 CO 0.13 0.00 -0.46 1.49 -0.23 0.00 0.00 178.00 178.93 1waq h GLU 78 N 0.00 0.84 0.06 0.86 4.81 -1.94 -3.33 114.58 115.88 1waq h GLU 78 Ca 0.00 -0.50 -0.00 0.00 -0.13 0.00 0.00 59.36 58.72 1waq h GLU 78 Cb 0.04 0.05 0.00 0.00 0.63 0.00 0.00 28.75 29.47 1waq h GLU 78 CO 0.00 1.14 -0.03 0.77 -0.73 0.00 0.00 179.01 180.16 1waq h SER 79 N 0.62 -0.07 -3.25 1.04 0.02 -1.51 -3.46 113.55 106.95 1waq h SER 79 Ca 0.03 -0.48 -0.61 0.00 -0.84 0.00 0.00 61.79 59.88 1waq h SER 79 Cb 1.06 0.02 -0.34 0.00 0.14 0.00 0.00 62.40 63.27 1waq h SER 79 CO 0.11 0.47 -0.85 -0.89 -1.14 0.00 0.00 176.83 174.53 1waq s THR 80 N -3.93 1.68 0.77 -2.27 2.01 -1.12 -5.10 115.64 107.68 1waq s THR 80 Ca -0.15 -0.75 -0.11 0.00 0.31 0.00 0.00 61.69 60.99 1waq s THR 80 Cb 0.01 -1.51 0.05 0.00 0.01 0.00 0.00 72.50 71.06 1waq s THR 80 CO 0.63 0.48 1.08 -2.16 -0.69 0.00 0.00 174.62 173.95 1waq s PRO 81 N 0.91 2.31 0.74 4.92 0.04 -1.26 -4.15 135.00 138.51 1waq s PRO 81 Ca -0.07 0.95 -0.11 0.00 0.04 0.00 0.00 61.00 61.81 1waq s PRO 81 Cb -0.15 -1.92 0.04 0.00 0.04 0.00 0.00 34.50 32.51 1waq s PRO 81 CO -0.01 -1.55 1.09 -1.25 0.04 0.00 0.00 177.00 175.32 1waq s PRO 82 N -5.00 2.42 1.25 0.56 0.04 -1.26 -4.66 135.00 128.35 1waq s PRO 82 Ca 0.60 1.19 -0.21 0.00 0.04 0.00 0.00 61.00 62.63 1waq s PRO 82 Cb -0.16 -1.92 0.31 0.00 0.04 0.00 0.00 34.50 32.78 1waq s PRO 82 CO 0.55 -1.52 1.10 0.25 0.04 0.00 0.00 177.00 177.43 1waq n THR 83 N -3.27 0.00 -4.45 1.26 -2.24 -1.26 -5.05 114.28 99.26 1waq n THR 83 Ca 0.09 -0.48 -0.23 0.00 -2.27 0.00 0.00 64.05 61.17 1waq n THR 83 Cb 0.53 -1.24 -0.13 0.00 -2.10 0.00 0.00 70.33 67.39 1waq n THR 83 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1waq s VAL 86 N 3.71 0.10 0.18 0.00 -7.23 0.35 -4.55 120.40 112.95 1waq s VAL 86 Ca 0.43 -1.65 -0.31 0.00 -1.81 0.00 0.00 61.98 58.64 1waq s VAL 86 Cb -0.11 -1.86 -0.10 0.00 0.56 0.00 0.00 36.38 34.87 1waq s VAL 86 CO 0.19 -0.47 1.47 -2.84 -0.31 0.00 0.00 175.10 173.15 1waq s PRO 87 N -3.99 4.26 -0.01 4.82 0.02 -1.26 -0.77 135.00 138.07 1waq s PRO 87 Ca 0.18 2.26 0.12 0.00 0.02 0.00 0.00 61.00 63.58 1waq s PRO 87 Cb 0.06 -3.16 -0.17 0.00 0.02 0.00 0.00 34.50 31.24 1waq s PRO 87 CO -0.01 -0.49 0.30 0.25 -0.33 0.00 0.00 177.00 176.72 1waq n THR 88 N 3.38 0.00 -4.04 0.99 -2.24 0.53 -4.86 114.28 108.04 1waq n THR 88 Ca 0.11 -0.26 -0.17 0.00 -2.27 0.00 0.00 64.05 61.45 1waq n THR 88 Cb 0.40 0.38 -0.16 0.00 -2.10 0.00 0.00 70.33 68.85 1waq n THR 88 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 1waq s ARG 89 N -2.67 0.46 0.16 -0.78 0.52 -1.18 -4.97 118.95 110.50 1waq s ARG 89 Ca -0.03 -0.03 0.06 0.00 -0.52 0.00 0.00 55.73 55.22 1waq s ARG 89 Cb 0.08 -0.55 -0.04 0.00 0.52 0.00 0.00 34.95 34.95 1waq s ARG 89 CO 0.48 -0.07 -0.14 -0.51 0.02 0.00 0.00 175.30 175.09 1waq s LEU 90 N 0.73 2.49 0.15 2.53 1.02 -1.26 -0.44 118.68 123.90 1waq s LEU 90 Ca -0.08 -0.94 0.06 0.00 0.02 0.00 0.00 54.13 53.19 1waq s LEU 90 Cb -0.11 -0.57 -0.04 0.00 0.02 0.00 0.00 46.19 45.49 1waq s LEU 90 CO -0.01 -0.19 -0.13 -0.94 0.02 0.00 0.00 176.35 175.10 1waq s SER 91 N -2.94 2.08 0.71 2.29 1.04 -0.17 -4.77 113.70 111.93 1waq s SER 91 Ca 0.16 -0.93 -0.11 0.00 0.48 0.00 0.00 55.95 55.54 1waq s SER 91 Cb -0.02 -0.07 0.02 0.00 0.10 0.00 0.00 66.02 66.05 1waq s SER 91 CO 0.04 -0.21 1.09 -2.16 0.98 0.00 0.00 173.24 172.97 1waq s PRO 92 N -3.29 2.84 0.23 4.02 0.04 -1.26 -1.43 135.00 136.14 1waq s PRO 92 Ca 0.15 0.54 0.06 0.00 0.04 0.00 0.00 61.00 61.79 1waq s PRO 92 Cb -0.01 -2.01 -0.05 0.00 0.04 0.00 0.00 34.50 32.46 1waq s PRO 92 CO 0.03 -1.07 -0.07 0.96 0.04 0.00 0.00 177.00 176.90 1waq s ILE 93 N -3.29 1.41 -0.04 0.56 -4.36 -0.83 -4.79 121.20 109.85 1waq s ILE 93 Ca 0.58 -2.11 0.03 0.00 -0.26 0.00 0.00 60.65 58.89 1waq s ILE 93 Cb -0.12 -2.24 -0.03 0.00 1.25 0.00 0.00 42.46 41.32 1waq s ILE 93 CO 0.53 -0.44 -0.11 -0.44 0.24 0.00 0.00 174.94 174.72 1waq s SER 94 N -3.33 4.31 -0.10 4.36 0.01 -1.26 -0.18 113.70 117.50 1waq s SER 94 Ca 0.26 -0.14 0.04 0.00 1.31 0.00 0.00 55.95 57.42 1waq s SER 94 Cb 0.03 -0.98 0.00 0.00 0.21 0.00 0.00 66.02 65.29 1waq s SER 94 CO 0.08 0.34 -0.23 -0.63 0.41 0.00 0.00 173.24 173.21 1waq s ILE 95 N -0.80 2.02 -0.27 1.44 1.01 0.76 -4.46 121.20 120.90 1waq s ILE 95 Ca 0.13 -0.99 -0.13 0.00 0.00 0.00 0.00 60.65 59.65 1waq s ILE 95 Cb -0.11 -1.76 -0.04 0.00 0.01 0.00 0.00 42.46 40.56 1waq s ILE 95 CO 0.02 0.55 0.28 -0.22 0.00 0.00 0.00 174.94 175.57 1waq s LEU 96 N 0.42 4.04 0.16 2.97 2.96 0.12 -1.65 118.68 127.69 1waq s LEU 96 Ca -0.17 0.16 -0.12 0.00 -0.22 0.00 0.00 54.13 53.78 1waq s LEU 96 Cb -0.18 -2.28 0.01 0.00 0.50 0.00 0.00 46.19 44.24 1waq s LEU 96 CO 0.07 -0.11 0.35 0.72 -1.32 0.00 0.00 176.35 176.07 1waq s PHE 97 N 1.85 0.16 -0.18 5.38 -0.12 -0.24 0.23 117.98 125.05 1waq s PHE 97 Ca 0.11 -0.52 -0.13 0.00 -0.05 0.00 0.00 56.93 56.34 1waq s PHE 97 Cb -0.16 0.10 -0.05 0.00 -0.63 0.00 0.00 43.02 42.29 1waq s PHE 97 CO 0.10 -0.75 0.27 0.42 -0.05 0.00 0.00 175.22 175.20 1waq s ILE 98 N -3.91 5.31 0.65 -4.49 1.01 0.21 -0.15 121.20 119.82 1waq s ILE 98 Ca 0.12 0.47 -0.06 0.00 0.00 0.00 0.00 60.65 61.18 1waq s ILE 98 Cb 0.02 -3.60 0.14 0.00 0.01 0.00 0.00 42.46 39.03 1waq s ILE 98 CO -0.03 0.37 0.88 -0.90 0.00 0.00 0.00 174.94 175.26 1waq n ASP 99 N 3.80 0.59 -0.36 3.58 5.68 -0.43 -4.66 116.55 124.75 1waq n ASP 99 Ca -0.12 -1.64 -0.03 0.00 -0.50 0.00 0.00 54.79 52.50 1waq n ASP 99 Cb 0.52 -0.63 0.10 0.00 -1.14 0.00 0.00 41.12 39.97 1waq n ASP 99 CO 0.00 0.00 0.00 0.77 -1.33 0.00 0.00 177.20 176.64 1waq h SER 100 N -0.86 1.15 0.27 -1.12 4.64 -1.99 -1.27 113.55 114.37 1waq h SER 100 Ca -0.29 -0.06 0.00 0.00 -0.47 0.00 0.00 61.79 60.97 1waq h SER 100 Cb 0.92 -0.29 0.00 0.00 -0.31 0.00 0.00 62.40 62.72 1waq h SER 100 CO 0.25 0.87 0.00 0.00 -0.87 0.00 0.00 176.83 177.08 1waq n ALA 101 N -2.39 1.91 -1.36 5.18 0.00 -1.26 -4.86 120.51 117.73 1waq n ALA 101 Ca 0.11 -0.08 -0.01 0.00 0.00 0.00 0.00 53.44 53.46 1waq n ALA 101 Cb 0.05 -1.26 -0.00 0.00 0.00 0.00 0.00 19.45 18.23 1waq n ALA 101 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 1waq n ASN 102 N -1.26 -2.49 -4.82 0.00 5.15 -0.48 -5.04 115.26 106.32 1waq n ASN 102 Ca 0.08 0.02 -0.36 0.00 -0.60 0.00 0.00 54.58 53.72 1waq n ASN 102 Cb 0.12 -0.70 -0.06 0.00 -0.53 0.00 0.00 39.78 38.61 1waq n ASN 102 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 1waq s ASN 103 N -2.98 7.03 -0.36 1.20 0.01 -1.26 -4.85 114.94 113.72 1waq s ASN 103 Ca 0.00 1.37 -0.23 0.00 -0.71 0.00 0.00 52.86 53.28 1waq s ASN 103 Cb 0.00 -2.40 0.01 0.00 0.41 0.00 0.00 41.25 39.27 1waq s ASN 103 CO 0.00 0.05 0.80 -0.69 -1.51 0.00 0.00 177.10 175.74 1waq s VAL 104 N -1.50 4.72 0.01 1.60 1.01 -1.26 -1.32 120.40 123.67 1waq s VAL 104 Ca 0.42 0.92 0.03 0.00 0.00 0.00 0.00 61.98 63.35 1waq s VAL 104 Cb -0.17 -4.22 -0.03 0.00 0.00 0.00 0.00 36.38 31.96 1waq s VAL 104 CO 0.21 -0.43 -0.06 -0.69 0.00 0.00 0.00 175.10 174.12 1waq s VAL 105 N 3.12 3.68 -0.28 2.92 1.01 0.78 -4.99 120.40 126.65 1waq s VAL 105 Ca 0.32 -0.81 -0.01 0.00 0.00 0.00 0.00 61.98 61.48 1waq s VAL 105 Cb -0.13 -2.62 0.09 0.00 0.00 0.00 0.00 36.38 33.72 1waq s VAL 105 CO 0.17 0.36 0.07 -0.47 0.00 0.00 0.00 175.10 175.23 1waq s TYR 106 N -1.03 1.70 -0.06 5.22 5.04 -1.26 -1.08 117.35 125.87 1waq s TYR 106 Ca 0.18 -1.60 0.04 0.00 -2.44 0.00 0.00 57.07 53.25 1waq s TYR 106 Cb -0.11 -1.60 -0.02 0.00 0.35 0.00 0.00 41.96 40.58 1waq s TYR 106 CO 0.09 -0.82 -0.20 0.21 -1.34 0.00 0.00 175.55 173.49 1waq s LYS 107 N 1.62 2.64 -0.03 4.97 2.20 -0.66 -4.89 119.74 125.59 1waq s LYS 107 Ca 0.06 -0.81 -0.22 0.00 -0.36 0.00 0.00 55.97 54.64 1waq s LYS 107 Cb -0.17 -2.30 -0.05 0.00 -1.51 0.00 0.00 37.83 33.80 1waq s LYS 107 CO -0.20 0.44 0.64 -1.14 -0.36 0.00 0.00 175.35 174.74 1waq s GLN 108 N -0.28 4.39 -0.16 4.03 0.74 -1.26 -0.17 119.66 126.95 1waq s GLN 108 Ca 0.01 0.80 -0.01 0.00 0.05 0.00 0.00 55.36 56.21 1waq s GLN 108 Cb -0.13 -3.39 -0.01 0.00 1.10 0.00 0.00 33.01 30.58 1waq s GLN 108 CO 0.03 0.22 -0.12 0.71 -0.55 0.00 0.00 175.29 175.58 1waq s TYR 109 N 0.28 2.84 0.64 1.67 1.51 0.75 -4.99 117.35 120.04 1waq s TYR 109 Ca 0.34 -0.84 -0.13 0.00 -1.01 0.00 0.00 57.07 55.43 1waq s TYR 109 Cb -0.18 -1.91 -0.02 0.00 -0.11 0.00 0.00 41.96 39.74 1waq s TYR 109 CO 0.18 -0.36 1.06 -1.21 -1.11 0.00 0.00 175.55 174.10 1waq s GLU 110 N 0.73 3.14 -1.20 -0.62 0.41 -1.26 -1.96 118.70 117.95 1waq s GLU 110 Ca -0.05 1.07 -0.00 0.00 -0.41 0.00 0.00 54.97 55.58 1waq s GLU 110 Cb -0.15 -2.01 0.00 0.00 -1.78 0.00 0.00 34.13 30.18 1waq s GLU 110 CO 0.02 -0.94 1.00 -0.25 -0.49 0.00 0.00 175.26 174.59 1waq n ASP 111 N -2.57 -2.18 -0.07 -0.19 8.00 -1.25 -4.89 116.55 113.40 1waq n ASP 111 Ca 0.08 -0.61 -0.07 0.00 0.71 0.00 0.00 54.79 54.90 1waq n ASP 111 Cb 0.53 -5.09 -0.12 0.00 -0.02 0.00 0.00 41.12 36.42 1waq n ASP 111 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04 1waq n MET 112 N -4.13 1.47 -4.77 -1.24 2.81 -0.52 -4.91 117.12 105.82 1waq n MET 112 Ca -0.28 -0.01 -0.29 0.00 -1.81 0.00 0.00 57.70 55.31 1waq n MET 112 Cb 0.67 -1.39 -0.17 0.00 -0.71 0.00 0.00 33.22 31.61 1waq n MET 112 CO 0.00 0.00 0.00 0.08 1.51 0.00 0.00 175.97 177.56 1waq s VAL 113 N -2.39 1.64 -0.10 2.03 1.01 -0.80 -4.69 120.40 117.11 1waq s VAL 113 Ca -0.08 -0.76 -0.30 0.00 0.00 0.00 0.00 61.98 60.85 1waq s VAL 113 Cb 0.05 -1.46 -0.03 0.00 0.00 0.00 0.00 36.38 34.93 1waq s VAL 113 CO 0.63 0.47 1.33 -0.69 0.00 0.00 0.00 175.10 176.84 1waq s VAL 114 N 0.66 4.07 -0.19 2.92 1.01 -0.10 -1.00 120.40 127.78 1waq s VAL 114 Ca -0.13 1.35 0.17 0.00 0.00 0.00 0.00 61.98 63.37 1waq s VAL 114 Cb -0.16 -3.87 -0.25 0.00 0.00 0.00 0.00 36.38 32.10 1waq s VAL 114 CO 0.03 -0.07 0.12 -0.62 0.00 0.00 0.00 175.10 174.56 1waq n GLU 115 N 6.17 0.68 -3.75 2.72 -0.58 0.41 -4.83 120.64 121.46 1waq n GLU 115 Ca 0.14 0.02 -0.13 0.00 -0.42 0.00 0.00 57.16 56.76 1waq n GLU 115 Cb 0.45 -1.55 -0.09 0.00 -0.57 0.00 0.00 31.44 29.68 1waq n GLU 115 CO 0.00 0.00 0.00 -1.54 -0.48 0.00 0.00 177.13 175.11 1waq s SER 116 N -5.57 -0.22 0.19 1.62 1.04 -1.13 -4.96 113.70 104.68 1waq s SER 116 Ca -0.10 0.15 0.07 0.00 0.48 0.00 0.00 55.95 56.54 1waq s SER 116 Cb 0.06 0.35 -0.04 0.00 0.10 0.00 0.00 66.02 66.49 1waq s SER 116 CO 0.82 -0.43 0.06 0.00 0.98 0.00 0.00 173.24 174.68 1waq s GLY 118 N -3.20 -0.31 -0.21 0.00 0.00 0.05 -4.52 107.32 99.14 1waq s GLY 118 Ca 0.30 0.18 -0.13 0.00 0.00 0.00 0.00 44.72 45.06 1waq s GLY 118 CO 0.21 0.05 0.28 0.00 0.00 0.00 0.00 173.10 173.64